N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 849466
• 分子式: C14H15F2N3O2
• 平均质量: 295.2846064
• 单一同位素质量: 295.11323318
• SMILES: c1(c(nn(c1)C)C)C(=O)NCc1c(c(c(cc1)OC)F)F
• Canonical SMILES: COc1ccc(c(c1F)F)CNC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C14H15F2N3O2/c1-8-10(7-19(2)18-8)14(20)17-6-9-4-5-11(21-3)13(16)12(9)15/h4-5,7H,6H2,1-3H3,(H,17,20)
• InChIKey: WZEXMMCANGVPHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1,3-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2,3-difluoro-4-methoxyphenyl)methyl]-1,3-dimethylpyrazole-4-carboxamide
• 别名: N-(2,3-difluoro-4-methoxybenzyl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.375184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.458852
• LogD (pH = 7.4): 1.4589959
• Log P: 1.4589981
• 摩尔折射率: 85.0366 cm^3
• 极化性: 26.94437 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.81
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4